[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate

C50H98NO8P — CID 134760873

About [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate (PubChem CID 134760873) has the molecular formula C50H98NO8P and a molecular weight of 872.31 g/mol. Its IUPAC name is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate.

Molecular Properties

• Compound Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate
• PubChem CID: 134760873
• Molecular Formula: C50H98NO8P
• Molecular Weight: 872.31 g/mol
• Exact Mass: 871.70
• IUPAC Name: [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate
• SMILES: CCCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C50H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51)46-56-49(52)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h18,20,48H,3-17,19,21-47,51H2,1-2H3,(H,54,55)/b20-18+/t48-/m1/s1
• InChIKey: QHVBSBFBZPJUOK-JZTWRKPRSA-N
• XLogP: 15.34
• TPSA: 134.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 49
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.31
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate?

The IUPAC name of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate (CID 134760873) is [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate.

What is the SMILES notation for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate?

The canonical SMILES for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate is CCCCCCCC/C=C/CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCCCCCCCCC.

What is the InChIKey of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate?

The InChIKey is QHVBSBFBZPJUOK-JZTWRKPRSA-N. The full InChI is InChI=1S/C50H98NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51)46-56-49(52)42-40-38-36-34-32-30-28-26-20-18-16-14-12-10-8-6-4-2/h18,20,48H,3-17,19,21-47,51H2,1-2H3,(H,54,55)/b20-18+/t48-/m1/s1.

What are the key properties of [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate?

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate has a molecular weight of 872.31 g/mol, XLogP of 15.34, 49 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(E)-icos-11-enoyl]oxypropan-2-yl] pentacosanoate is sourced from PubChem (CID 134760873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).